867021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 8 8 8 9 9 10 11 11 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 12 6 8 28 9 12 31 7 10 6 7 11 14 12 13 26 27 10 17 18 15 29 19 20 16 30 16 32 33 21 34 22 35 23 36 24 37 22 38 39 25 40 25 41 42 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 6.3981 5.5321 4.666 4.666 6.3981 6.3981 5.5321 5.5321 3.8 3.8 7.2641 5.5321 4.666 7.2641 8.1301 8.1301 2.9061 2.9061 4.666 3.8 2 2 3.8 2.934 2.934 6.1426 5.7441 4.9951 7.2641 7.2641 4.666 8.6671 8.6671 2.9132 2.9132 5.203 3.8 1.4643 1.4643 3.8 2.397 2.397 -2.94 0.56 -2.94 -0.94 -0.94 0.06 -1.44 1.56 -2.44 -1.44 -1.44 -2.44 2.06 0.56 -0.94 0.06 -2.9747 -0.9053 3.06 1.56 -2.4608 -1.4192 3.56 2.06 3.06 1.4523 2.1426 0.25 -2.06 1.18 -3.56 -1.25 0.37 -3.5946 -0.2854 3.37 0.94 -2.7729 -1.1071 4.18 1.75 3.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 7 9 9 10 11 13 13 14 15 17 18 19 20 21 23 24 9 12 7 10 6 11 14 12 10 17 18 15 19 20 16 16 21 22 23 24 22 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003060C1000000000000815000001E00100000000C08C1980430C082C00000A803257254008200002102000888812874980860B2C09591942008609400C8C8071C88808E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(benzylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(phenylmethyl)amino]phenyl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(benzylamino)phenyl]-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(benzylamino)phenyl]-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(phenylmethyl)amino]phenyl]-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(benzylamino)phenyl]-1H-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H17N3O/c25-21-20(23-18-12-6-7-13-19(18)24-21)16-10-4-5-11-17(16)22-14-15-8-2-1-3-9-15/h1-13,22H,14H2,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CZCLEQLRICNVOO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.137162174 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H17N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.137162174 25 0 0 0 0 0 0 0 1 -1